2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide

C22H21F3N4O3 — CID 138684510

IUPAC2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1ccc(F)c([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C22H21F3N4O3/c1-22(24,25)21(31)27-17-10-19(30)29(13-4-7-18-12(8-13)11-26-28(18)2)20(17)15-9-14(32-3)5-6-16(15)23/h4-9,11,17,20H,10H2,1-3H3,(H,27,31)/t17-,20+/m0/s1
InChIKeyAKZBZPNBTNZCSN-FXAWDEMLSA-N
MW446.43 g/mol
LogP3.34
Rot. Bonds5

About 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138684510) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138684510
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1ccc(F)c([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3C)c2)c1
InChIInChI=1S/C22H21F3N4O3/c1-22(24,25)21(31)27-17-10-19(30)29(13-4-7-18-12(8-13)11-26-28(18)2)20(17)15-9-14(32-3)5-6-16(15)23/h4-9,11,17,20H,10H2,1-3H3,(H,27,31)/t17-,20+/m0/s1
InChIKeyAKZBZPNBTNZCSN-FXAWDEMLSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide (CID 138684510) is 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide is COc1ccc(F)c([C@@H]2[C@@H](NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3C)c2)c1.
What is the InChIKey of 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is AKZBZPNBTNZCSN-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-22(24,25)21(31)27-17-10-19(30)29(13-4-7-18-12(8-13)11-26-28(18)2)20(17)15-9-14(32-3)5-6-16(15)23/h4-9,11,17,20H,10H2,1-3H3,(H,27,31)/t17-,20+/m0/s1.
What are the key properties of 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 446.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2R,3S)-2-(2-fluoro-5-methoxyphenyl)-1-(1-methylindazol-5-yl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).